7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C33H39N3O8 — CID 85338203

About 7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 85338203) has the molecular formula C33H39N3O8 and a molecular weight of 605.69 g/mol. Its IUPAC name is 7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 85338203
• Molecular Formula: C33H39N3O8
• Molecular Weight: 605.69 g/mol
• Exact Mass: 605.27
• IUPAC Name: 7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CCN(CC)Cc1ccc(OC)c(-c2ccc(O)c3c2CC2CC4C(N(C)C)C(=O)C(C(N)=O)C(=O)C4(O)C(=O)C2C3=O)c1
• InChI: InChI=1S/C33H39N3O8/c1-6-36(7-2)15-16-8-11-23(44-5)19(12-16)18-9-10-22(37)25-20(18)13-17-14-21-27(35(3)4)29(39)26(32(34)42)31(41)33(21,43)30(40)24(17)28(25)38/h8-12,17,21,24,26-27,37,43H,6-7,13-15H2,1-5H3,(H2,34,42)
• InChIKey: HVXPDGPXSVOCNB-UHFFFAOYSA-N
• XLogP: 1.38
• TPSA: 167.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.69
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of 7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 85338203) is 7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for 7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for 7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCN(CC)Cc1ccc(OC)c(-c2ccc(O)c3c2CC2CC4C(N(C)C)C(=O)C(C(N)=O)C(=O)C4(O)C(=O)C2C3=O)c1.

What is the InChIKey of 7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is HVXPDGPXSVOCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O8/c1-6-36(7-2)15-16-8-11-23(44-5)19(12-16)18-9-10-22(37)25-20(18)13-17-14-21-27(35(3)4)29(39)26(32(34)42)31(41)33(21,43)30(40)24(17)28(25)38/h8-12,17,21,24,26-27,37,43H,6-7,13-15H2,1-5H3,(H2,34,42).

What are the key properties of 7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 605.69 g/mol, XLogP of 1.38, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 85338203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).